ChemSpider 2D Image | anacardic acid | C22H36O3

anacardic acid

  • Molecular FormulaC22H36O3
  • Average mass348.519 Da
  • Monoisotopic mass348.266449 Da
  • ChemSpider ID146579

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(15:0)-Anacardic acid
16611-84-0 [RN]
2-Hydroxy-6-pentadecylbenzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-6-pentadecylbenzoic acid [ACD/IUPAC Name]
2-Hydroxy-6-pentadecyl-benzoic acid
6-(pentadecenyl)salicylic acid
6-pentadecylsalicylic acid
Acide 2-hydroxy-6-pentadécylbenzoïque [French] [ACD/IUPAC Name]
anacardic acid
Benzoic acid, 2-hydroxy-6-pentadecyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS131314 [DBID]
AIDS-131314 [DBID]
C10759 [DBID]
CCRIS 4693 [DBID]
NSC229596 [DBID]
NSC333857 [DBID]
NSC623096 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1490
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1490
      no pictogram Axon Medchem 1490
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1490
      Warning Axon Medchem 1490
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1380]
      Enzymes Tocris Bioscience 3084
      Enzymes/Transferase/Histone acetyltransferase (HAT) Hello Bio [HB1380]
      Histone Acetyltransferases Tocris Bioscience 3084
      Non-competitive HAT inhibitor Hello Bio [HB1380]
      Non-competitive histone acetyltransferase (HAT) inhibitor. Inhibits p300/CBP and p300-associated factor HAT actions (IC<sub>50</sub> values are 5 and 8.5 &micro;M respectively). Also inhibits NF-&kappa;B, induces ER stress and autophagy. Shows anti-cancer and anti-inflammatory actions. Hello Bio [HB1380]
      Noncompetitive inhibitor of PCAF and p300 histone acetyltransferase (HAT) activity (IC50 values are ~5.0 and ~8.5 ?M respectively). Inhibits NF-?B activation. Also reported to selectively activate Aur ora kinase A-mediated phosphorylation of histone H3. Exhibits antitumor, antimicrobial and antioxidant activity. Tocris Bioscience 3084
      Noncompetitive inhibitor of PCAF and p300 histone acetyltransferase (HAT) activity (IC50 values are ~5.0 and ~8.5 ?M respectively). Inhibits NF-?B activation. Also reported to selectively activate Aurora kinase A-mediated phosphorylation of histone H3. Exhibits antitumor, antimicrobial and antioxidant activity. Tocris Bioscience 3084
      Noncompetitive inhibitor of PCAF and p300 histone acetyltransferase (HAT) activity (IC50 values are ~5.0 and ~8.5 muM respectively). Inhibits NF-kappaB activation. Also reported to selectively activate Aurora kinase A-mediated phosphorylation of histone H3 and to inhibit protein SUMOylation. Exhibits antitumor, antimicrobial and antioxidant activity. Tocris Bioscience 3084
      Noncompetitive inhibitor of PCAF and p300 histone acetyltransferase (HAT) activity (IC50 values are ~5.0 and ~8.5 muM respectively). Inhibits NF-kappaB activation. Also reported to selectively activate Aurora kinase A-mediated phosphorylation of histone H3. Exhibits antitumor, antimicrobial and antioxidant activity. Tocris Bioscience 3084
      Noncompetitive PCAF/p300 inhibitor Tocris Bioscience 3084
      Transferases Tocris Bioscience 3084

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 474.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 255.1±21.9 °C
Index of Refraction: 1.515
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 9.96
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 14806.44
ACD/KOC (pH 5.5): 4982.43
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 8757.71
ACD/KOC (pH 7.4): 2947.01
Polar Surface Area: 58 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 347.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0005914
       log Kow used: 8.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2936e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-007  atm-m3/mole
   Group Method:   8.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.91  (KowWin est)
  Log Kaw used:  -4.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0374
   Biowin2 (Non-Linear Model)     :   0.9784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7967  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7282
   Biowin6 (MITI Non-Linear Model):   0.7749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7149
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 13.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  5.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7449 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.187E+005
      Log Koc:  5.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 8.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1322  hours   (55.08 days)
    Half-Life from Model Lake : 1.458E+004  hours   (607.4 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.144           5.06         1000       
   Water     3.62            360          1000       
   Soil      30.5            720          1000       
   Sediment  65.7            3.24e+003    0          
     Persistence Time: 1.31e+003 hr




                    

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